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Chemical ID: 5010903
Chemical ID:
5010903
Name [?]:
4-[4-(3-carboxyprop-2-enoylamino)butylamino]-4-oxo-but-2-enoic acid
SMILES [?]:
C(CCNC(=O)C=CC(=O)O)CNC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C12H16N2O6/c15-9(3-5-11(17)18)13-7-1-2-8-14-10(16)4-6-12(19)20/h3-6H,1-2,7-8H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,16,7,17,8,12,3,14,5,18,9,13,4,15,6,19,20,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/gE:(1,2)(3,4)/rA:20nCCCNCOCCCOOCNCOCCCOO/rB:s1;s2;s3;s4;d5;s5;w7;s8;d9;s9;s1;s12;s13;d14;s14;w16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O6 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.28102 |
Area: | 514.877 |
Solvation: | -6.59091 |
Coulombic: | -91.4827 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 11 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 284.265 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | -0.75 |
LogP (Chemaxon): | -0.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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